(6-methoxy-1-benzofuran-2-yl)boronic acid

• ChemBase ID: 801427
• Molecular Formular: C9H9BO4
• Molecular Mass: 191.97636
• Monoisotopic Mass: 192.05938917
• SMILES: B(O)(O)c1oc2c(c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2)B(O)O
• InChI: InChI=1S/C9H9BO4/c1-13-7-3-2-6-4-9(10(11)12)14-8(6)5-7/h2-5,11-12H,1H3
• InChIKey: MPLLPTYEVKJTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methoxy-1-benzofuran-2-yl)boronic acid
• IUPAC Traditional name: 6-methoxy-1-benzofuran-2-ylboronic acid
• Synonyms: 6-METHOXYBENZOFURAN-2-BORONIC ACID

Database IDs

• CAS Number: 952737-54-1

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3804523
• Log P: 1.6086
• Molar Refractivity: 45.1611 cm^3
• Polarizability: 20.433098 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.559254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6048477

PROPERTIES

Product Information

• Purity: 98%